USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ 150:sc= -1.91! (180deg=-3.37!) USER MOD Single : A 4 ASN : amide:sc= -0.605 K(o=-0.6,f=0.99) USER MOD Single : A 10 HIS : no HD1:sc= -2.53 X(o=-2.5,f=-2.1) USER MOD Single : A 11 TYR OH : rot 120:sc= 1.27 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.725 3.097 5.456 1.00 0.00 N ATOM 2 CA GLU A 1 -5.282 2.753 5.297 1.00 0.00 C ATOM 3 C GLU A 1 -5.120 1.508 4.418 1.00 0.00 C ATOM 4 O GLU A 1 -6.071 0.797 4.156 1.00 0.00 O ATOM 5 CB GLU A 1 -4.625 2.473 6.678 1.00 0.00 C ATOM 6 CG GLU A 1 -5.182 1.196 7.371 1.00 0.00 C ATOM 7 CD GLU A 1 -6.701 1.299 7.594 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.075 2.077 8.456 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.404 0.593 6.887 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.873 3.556 6.378 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.013 3.746 4.696 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.296 2.229 5.405 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.791 3.605 4.826 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.548 2.368 6.547 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.784 3.332 7.330 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.960 0.322 6.759 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.681 1.051 8.328 1.00 0.00 H new ATOM 18 N CYS A 2 -3.899 1.297 3.997 1.00 0.00 N ATOM 19 CA CYS A 2 -3.558 0.127 3.130 1.00 0.00 C ATOM 20 C CYS A 2 -2.488 -0.673 3.888 1.00 0.00 C ATOM 21 O CYS A 2 -1.874 -0.154 4.803 1.00 0.00 O ATOM 22 CB CYS A 2 -3.031 0.665 1.811 1.00 0.00 C ATOM 23 SG CYS A 2 -3.116 -0.364 0.326 1.00 0.00 S ATOM 0 H CYS A 2 -3.107 1.899 4.222 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.411 -0.517 2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.568 1.589 1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.985 0.932 1.963 1.00 0.00 H new ATOM 28 N CYS A 3 -2.285 -1.906 3.494 1.00 0.00 N ATOM 29 CA CYS A 3 -1.263 -2.746 4.195 1.00 0.00 C ATOM 30 C CYS A 3 -0.810 -3.952 3.354 1.00 0.00 C ATOM 31 O CYS A 3 -0.979 -5.097 3.730 1.00 0.00 O ATOM 32 CB CYS A 3 -1.883 -3.201 5.532 1.00 0.00 C ATOM 33 SG CYS A 3 -0.737 -3.834 6.776 1.00 0.00 S ATOM 0 H CYS A 3 -2.776 -2.364 2.726 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.362 -2.156 4.364 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.423 -2.358 5.963 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.620 -3.976 5.321 1.00 0.00 H new ATOM 38 N ASN A 4 -0.242 -3.633 2.223 1.00 0.00 N ATOM 39 CA ASN A 4 0.269 -4.673 1.267 1.00 0.00 C ATOM 40 C ASN A 4 1.642 -4.250 0.703 1.00 0.00 C ATOM 41 O ASN A 4 2.053 -3.120 0.886 1.00 0.00 O ATOM 42 CB ASN A 4 -0.755 -4.831 0.124 1.00 0.00 C ATOM 43 CG ASN A 4 -2.102 -5.268 0.711 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.964 -4.461 1.001 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.323 -6.540 0.902 1.00 0.00 N ATOM 0 H ASN A 4 -0.105 -2.672 1.909 1.00 0.00 H new ATOM 0 HA ASN A 4 0.395 -5.624 1.784 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.867 -3.889 -0.413 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.402 -5.569 -0.597 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.213 -6.850 1.292 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.606 -7.224 0.662 1.00 0.00 H new ATOM 52 N PRO A 5 2.323 -5.155 0.032 1.00 0.00 N ATOM 53 CA PRO A 5 3.493 -4.804 -0.827 1.00 0.00 C ATOM 54 C PRO A 5 2.960 -3.959 -1.992 1.00 0.00 C ATOM 55 O PRO A 5 3.646 -3.114 -2.531 1.00 0.00 O ATOM 56 CB PRO A 5 4.098 -6.134 -1.281 1.00 0.00 C ATOM 57 CG PRO A 5 3.269 -7.259 -0.631 1.00 0.00 C ATOM 58 CD PRO A 5 2.040 -6.618 0.031 1.00 0.00 C ATOM 0 HA PRO A 5 4.265 -4.223 -0.323 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.073 -6.217 -2.368 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.143 -6.204 -0.980 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.962 -7.988 -1.381 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.865 -7.794 0.108 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.130 -6.844 -0.524 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.897 -6.993 1.044 1.00 0.00 H new ATOM 66 N ALA A 6 1.723 -4.242 -2.323 1.00 0.00 N ATOM 67 CA ALA A 6 1.022 -3.526 -3.430 1.00 0.00 C ATOM 68 C ALA A 6 0.746 -2.088 -2.971 1.00 0.00 C ATOM 69 O ALA A 6 0.689 -1.174 -3.771 1.00 0.00 O ATOM 70 CB ALA A 6 -0.295 -4.250 -3.735 1.00 0.00 C ATOM 0 H ALA A 6 1.160 -4.955 -1.860 1.00 0.00 H new ATOM 0 HA ALA A 6 1.633 -3.510 -4.333 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.815 -3.735 -4.543 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.085 -5.276 -4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.923 -4.254 -2.844 1.00 0.00 H new ATOM 76 N CYS A 7 0.584 -1.946 -1.677 1.00 0.00 N ATOM 77 CA CYS A 7 0.311 -0.620 -1.062 1.00 0.00 C ATOM 78 C CYS A 7 1.572 0.248 -1.034 1.00 0.00 C ATOM 79 O CYS A 7 1.517 1.350 -0.531 1.00 0.00 O ATOM 80 CB CYS A 7 -0.171 -0.823 0.354 1.00 0.00 C ATOM 81 SG CYS A 7 -1.693 -1.752 0.647 1.00 0.00 S ATOM 0 H CYS A 7 0.632 -2.717 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.447 -0.114 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.628 -1.322 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.298 0.163 0.801 1.00 0.00 H new ATOM 86 N GLY A 8 2.663 -0.258 -1.561 1.00 0.00 N ATOM 87 CA GLY A 8 3.958 0.502 -1.591 1.00 0.00 C ATOM 88 C GLY A 8 3.784 2.010 -1.865 1.00 0.00 C ATOM 89 O GLY A 8 4.538 2.825 -1.372 1.00 0.00 O ATOM 0 H GLY A 8 2.712 -1.186 -1.981 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.468 0.371 -0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.603 0.074 -2.358 1.00 0.00 H new ATOM 93 N ARG A 9 2.782 2.317 -2.649 1.00 0.00 N ATOM 94 CA ARG A 9 2.458 3.721 -3.025 1.00 0.00 C ATOM 95 C ARG A 9 1.674 4.467 -1.928 1.00 0.00 C ATOM 96 O ARG A 9 1.973 5.606 -1.627 1.00 0.00 O ATOM 97 CB ARG A 9 1.635 3.673 -4.314 1.00 0.00 C ATOM 98 CG ARG A 9 2.391 2.985 -5.458 1.00 0.00 C ATOM 99 CD ARG A 9 3.564 3.855 -5.888 1.00 0.00 C ATOM 100 NE ARG A 9 4.254 3.187 -7.035 1.00 0.00 N ATOM 101 CZ ARG A 9 5.333 3.699 -7.574 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.838 4.816 -7.121 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.881 3.061 -8.571 1.00 0.00 N ATOM 0 H ARG A 9 2.155 1.624 -3.057 1.00 0.00 H new ATOM 0 HA ARG A 9 3.389 4.271 -3.162 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.701 3.143 -4.127 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.372 4.688 -4.613 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.749 2.007 -5.135 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.721 2.817 -6.301 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.214 4.845 -6.181 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.257 3.994 -5.058 1.00 0.00 H new ATOM 0 HE ARG A 9 3.877 2.315 -7.405 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.392 5.298 -6.341 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.678 5.206 -7.548 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.469 2.191 -8.908 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.722 3.432 -9.014 1.00 0.00 H new ATOM 117 N HIS A 10 0.696 3.793 -1.374 1.00 0.00 N ATOM 118 CA HIS A 10 -0.169 4.382 -0.295 1.00 0.00 C ATOM 119 C HIS A 10 -0.297 3.508 0.972 1.00 0.00 C ATOM 120 O HIS A 10 -1.357 3.374 1.553 1.00 0.00 O ATOM 121 CB HIS A 10 -1.556 4.653 -0.935 1.00 0.00 C ATOM 122 CG HIS A 10 -2.075 3.407 -1.669 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.724 3.431 -2.786 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.989 2.061 -1.359 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.020 2.224 -3.148 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.581 1.339 -2.288 1.00 0.00 N ATOM 0 H HIS A 10 0.453 2.836 -1.629 1.00 0.00 H new ATOM 0 HA HIS A 10 0.300 5.297 0.067 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.266 4.947 -0.162 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.482 5.487 -1.633 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.505 1.660 -0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.562 1.977 -4.049 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.676 0.324 -2.328 1.00 0.00 H new ATOM 134 N TYR A 11 0.816 2.942 1.353 1.00 0.00 N ATOM 135 CA TYR A 11 0.893 2.060 2.564 1.00 0.00 C ATOM 136 C TYR A 11 0.713 2.905 3.818 1.00 0.00 C ATOM 137 O TYR A 11 0.970 4.093 3.811 1.00 0.00 O ATOM 138 CB TYR A 11 2.255 1.378 2.563 1.00 0.00 C ATOM 139 CG TYR A 11 2.548 0.513 3.797 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.111 1.078 4.927 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.277 -0.841 3.789 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.398 0.302 6.028 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.565 -1.615 4.892 1.00 0.00 C ATOM 144 CZ TYR A 11 3.127 -1.050 6.018 1.00 0.00 C ATOM 145 OH TYR A 11 3.418 -1.830 7.120 1.00 0.00 O ATOM 0 H TYR A 11 1.704 3.055 0.863 1.00 0.00 H new ATOM 0 HA TYR A 11 0.106 1.306 2.547 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.331 0.753 1.673 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.028 2.143 2.482 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.327 2.136 4.946 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.837 -1.296 2.914 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.838 0.755 6.904 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.349 -2.673 4.875 1.00 0.00 H new ATOM 0 HH TYR A 11 2.595 -2.241 7.456 1.00 0.00 H new ATOM 155 N SER A 12 0.277 2.241 4.855 1.00 0.00 N ATOM 156 CA SER A 12 0.043 2.930 6.162 1.00 0.00 C ATOM 157 C SER A 12 -0.325 1.908 7.248 1.00 0.00 C ATOM 158 O SER A 12 -1.442 1.877 7.731 1.00 0.00 O ATOM 159 CB SER A 12 -1.097 3.960 5.962 1.00 0.00 C ATOM 160 OG SER A 12 -1.214 4.628 7.211 1.00 0.00 O ATOM 0 H SER A 12 0.071 1.242 4.854 1.00 0.00 H new ATOM 0 HA SER A 12 0.949 3.440 6.489 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.860 4.660 5.161 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.030 3.467 5.689 1.00 0.00 H new ATOM 0 HG SER A 12 -1.923 5.302 7.156 1.00 0.00 H new ATOM 166 N CYS A 13 0.633 1.089 7.603 1.00 0.00 N ATOM 167 CA CYS A 13 0.380 0.056 8.655 1.00 0.00 C ATOM 168 C CYS A 13 1.708 -0.440 9.248 1.00 0.00 C ATOM 169 O CYS A 13 1.820 -1.540 9.752 1.00 0.00 O ATOM 170 CB CYS A 13 -0.395 -1.102 8.010 1.00 0.00 C ATOM 171 SG CYS A 13 0.487 -2.236 6.916 1.00 0.00 S ATOM 0 H CYS A 13 1.575 1.090 7.212 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.204 0.483 9.470 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.834 -1.693 8.813 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.220 -0.671 7.443 1.00 0.00 H new HETATM 176 N NH2 A 14 2.747 0.349 9.209 1.00 0.00 N TER 179 NH2 A 14